4-methyl-2-oxo-8-propanoyl-2H-chromen-7-yl acetate

• ChemBase ID: 188824
• Molecular Formular: C15H14O5
• Molecular Mass: 274.26866
• Monoisotopic Mass: 274.08412355
• SMILES: c12c(c(OC(=O)C)ccc1c(cc(=O)o2)C)C(=O)CC
• Canonical SMILES: CCC(=O)c1c(ccc2c1oc(=O)cc2C)OC(=O)C
• InChI: InChI=1S/C15H14O5/c1-4-11(17)14-12(19-9(3)16)6-5-10-8(2)7-13(18)20-15(10)14/h5-7H,4H2,1-3H3
• InChIKey: ZUQZNRPSFZIVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-8-propanoyl-2H-chromen-7-yl acetate
• IUPAC Traditional name: 4-methyl-2-oxo-8-propanoylchromen-7-yl acetate

Database IDs

• PubChem SID: 164244734
• PubChem CID: 848813

CALCULATED PROPERTIES

• Acid pKa: 15.356761
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9481986
• LogD (pH = 7.4): 1.9481986
• Log P: 1.9481986
• Molar Refractivity: 71.9927 cm^3
• Polarizability: 27.583813 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds